but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone

C31H31F2NO6 — CID 67946891

IUPACbut-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone
SMILESO=C(O)C=CC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCOCc2ccccc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2NO2.C4H4O4/c28-24-9-5-20(6-10-24)26-4-2-1-3-23(26)19-32-18-17-30-15-13-22(14-16-30)27(31)21-7-11-25(29)12-8-21;5-3(6)1-2-4(7)8/h1-12,22H,13-19H2;1-2H,(H,5,6)(H,7,8)
InChIKeyJDPBXEGEXVBBBE-UHFFFAOYSA-N
MW551.59 g/mol
LogP5.46
Rot. Bonds10

About but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone

but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone (PubChem CID 67946891) has the molecular formula C31H31F2NO6 and a molecular weight of 551.59 g/mol. Its IUPAC name is but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Namebut-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone
PubChem CID67946891
Molecular FormulaC31H31F2NO6
Molecular Weight551.59 g/mol
Exact Mass551.21
IUPAC Namebut-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone
SMILESO=C(O)C=CC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCOCc2ccccc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2NO2.C4H4O4/c28-24-9-5-20(6-10-24)26-4-2-1-3-23(26)19-32-18-17-30-15-13-22(14-16-30)27(31)21-7-11-25(29)12-8-21;5-3(6)1-2-4(7)8/h1-12,22H,13-19H2;1-2H,(H,5,6)(H,7,8)
InChIKeyJDPBXEGEXVBBBE-UHFFFAOYSA-N
XLogP5.46
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone?
The IUPAC name of but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone (CID 67946891) is but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone?
The canonical SMILES for but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone is O=C(O)C=CC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCOCc2ccccc2-c2ccc(F)cc2)CC1.
What is the InChIKey of but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone?
The InChIKey is JDPBXEGEXVBBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO2.C4H4O4/c28-24-9-5-20(6-10-24)26-4-2-1-3-23(26)19-32-18-17-30-15-13-22(14-16-30)27(31)21-7-11-25(29)12-8-21;5-3(6)1-2-4(7)8/h1-12,22H,13-19H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone?
but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone has a molecular weight of 551.59 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(4-fluorophenyl)-[1-[2-[[2-(4-fluorophenyl)phenyl]methoxy]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 67946891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).